tert-butyl (2S)-2-(3-cycloheptyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate

C18H30N4O2 — CID 144603989

IUPACtert-butyl (2S)-2-(3-cycloheptyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc(C2CCCCCC2)n[nH]1
InChIInChI=1S/C18H30N4O2/c1-18(2,3)24-17(23)22-12-8-11-14(22)16-19-15(20-21-16)13-9-6-4-5-7-10-13/h13-14H,4-12H2,1-3H3,(H,19,20,21)/t14-/m0/s1
InChIKeyAXUHIPPBERPCPX-AWEZNQCLSA-N
MW334.46 g/mol
LogP4.31
Rot. Bonds2

About tert-butyl (2S)-2-(3-cycloheptyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(3-cycloheptyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate (PubChem CID 144603989) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-(3-cycloheptyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(3-cycloheptyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate
PubChem CID144603989
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Nametert-butyl (2S)-2-(3-cycloheptyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc(C2CCCCCC2)n[nH]1
InChIInChI=1S/C18H30N4O2/c1-18(2,3)24-17(23)22-12-8-11-14(22)16-19-15(20-21-16)13-9-6-4-5-7-10-13/h13-14H,4-12H2,1-3H3,(H,19,20,21)/t14-/m0/s1
InChIKeyAXUHIPPBERPCPX-AWEZNQCLSA-N
XLogP4.31
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(3-cycloheptyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(3-cycloheptyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate (CID 144603989) is tert-butyl (2S)-2-(3-cycloheptyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(3-cycloheptyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(3-cycloheptyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc(C2CCCCCC2)n[nH]1.
What is the InChIKey of tert-butyl (2S)-2-(3-cycloheptyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate?
The InChIKey is AXUHIPPBERPCPX-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-18(2,3)24-17(23)22-12-8-11-14(22)16-19-15(20-21-16)13-9-6-4-5-7-10-13/h13-14H,4-12H2,1-3H3,(H,19,20,21)/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(3-cycloheptyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(3-cycloheptyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(3-cycloheptyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 144603989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).